HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P21/c (14) | 10.015 | 11.531 | 14.377 | 90.00 | 114.59 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.228 | 11.633 | 14.245 | 90.00 | 112.14 | 90.00 | -1014.575 eV | 1.84% | Download CIF |
| MACE-OFF | P21/c (14) | 9.830 | 11.300 | 13.906 | 90.00 | 114.53 | 90.00 | -109996.917 kJ/mol | 1.20% | Download CIF |
| UMA Best | P21/c (14) | 9.935 | 11.493 | 14.185 | 90.00 | 114.49 | 90.00 | -1009.977 eV | 0.42% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.243 | 11.630 | 14.248 | 90.00 | 112.46 | 90.00 | -1014.563 eV | 1.78% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.494 | 11.304 | 13.843 | 90.00 | 114.36 | 90.00 | -109997.018 kJ/mol | 1.84% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.634 | 11.493 | 14.211 | 90.00 | 114.12 | 90.00 | -1009.851 eV | 0.92% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.